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Identification
NameN-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid
Accession NumberDB02698  (EXPT00744)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 415.3189
Monoisotopic: 415.066757114
Chemical FormulaC21H12F3NO5
InChI KeyNQOOJFXBGLOGTC-UHFFFAOYSA-N
InChI
InChI=1S/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)
IUPAC Name
10-[3-(trifluoromethyl)phenyl]-10H-phenoxazine-4,6-dicarboxylic acid
SMILES
OC(=O)C1=CC=CC2=C1OC1=C(C=CC=C1C(O)=O)N2C1=CC(=CC=C1)C(F)(F)F
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzoxazines
SubclassPhenoxazines
Direct parentN-substituted Phenoxazines
Alternative parentsDiarylethers; Benzoic Acids; Benzoyl Derivatives; Dicarboxylic Acids and Derivatives; Tertiary Amines; Polyols; Enolates; Polyamines; Carboxylic Acids; Organofluorides; Alkyl Fluorides
Substituentsdiaryl ether; benzoic acid; benzoic acid or derivative; benzoyl; benzene; dicarboxylic acid derivative; tertiary amine; polyol; polyamine; enolate; carboxylic acid; ether; carboxylic acid derivative; organofluoride; organohalogen; amine; organonitrogen compound; alkyl halide; alkyl fluoride
Classification descriptionThis compound belongs to the n-substituted phenoxazines. These are phenoxyazines where the nitrogen atom is linked to an atom other than the hydrogen atom.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9694
Blood Brain Barrier + 0.8192
Caco-2 permeable - 0.5254
P-glycoprotein substrate Non-substrate 0.6642
P-glycoprotein inhibitor I Non-inhibitor 0.8939
P-glycoprotein inhibitor II Non-inhibitor 0.611
Renal organic cation transporter Non-inhibitor 0.9464
CYP450 2C9 substrate Non-substrate 0.8535
CYP450 2D6 substrate Non-substrate 0.8279
CYP450 3A4 substrate Non-substrate 0.6655
CYP450 1A2 substrate Non-inhibitor 0.5525
CYP450 2C9 substrate Non-inhibitor 0.6989
CYP450 2D6 substrate Non-inhibitor 0.9043
CYP450 2C19 substrate Non-inhibitor 0.6298
CYP450 3A4 substrate Non-inhibitor 0.9114
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8457
Ames test Non AMES toxic 0.7037
Carcinogenicity Non-carcinogens 0.7759
Biodegradation Not ready biodegradable 0.996
Rat acute toxicity 2.5479 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9879
hERG inhibition (predictor II) Non-inhibitor 0.7873
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.17e-03 g/lALOGPS
logP4.04ALOGPS
logP5.01ChemAxon
logS-4.7ALOGPS
pKa (strongest acidic)3.95ChemAxon
pKa (strongest basic)-9.5ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area87.07ChemAxon
rotatable bond count4ChemAxon
refractivity99.89ChemAxon
polarizability37.3ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveNoChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound4310
PubChem Substance46507329
ChemSpider4159
HETBPD
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Carriers

1. Transthyretin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Transthyretin P02766 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18